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PUBCHEM-ZINC06043714

 MMsINC code: MMs03510172
Type: Ionized
Formula: C19H24FN2O+
SMILES:   Fc1ccc(cc1)C[NH+]1CCC(Nc2ccccc2OC)CC1
InChI:   InChI=1/C19H23FN2O/c1-23-19-5-3-2-4-18(19)21-17-10-12-22(13-11-17)14-15-6-8-16(20)9-7-15/h2-9,17,21H,10-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.412 g/mol  logS: -3.72048  SlogP: 2.7601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10537  Sterimol/B1: 2.5527  Sterimol/B2: 3.29979  Sterimol/B3: 5.53465
  Sterimol/B4: 7.27303  Sterimol/L: 16.3748 
 
 Surface and Volume Properties
  Accessible surface: 595.474  Positive charged surface: 421.209  Negative charged surface: 174.265  Volume: 325
  Hydrophobic surface: 565.036  Hydrophilic surface: 30.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03510171
PUBCHEM-ZINC06043714